Molecular Dynamics Simulation of Binding Energies and Mechanical Properties of Energetic Systems with Four Components

Molecular dynamics simulation was applied to investigate the binding energies and mechanical properties of the energetic systems with four components, they were glycidyl azide polymer (GAP)/nitroglycerine (NG)/1,2,4-butanetriol trinitrate (BTTN)/3,3'-dinitro-4,4'-oxazafurazan (DNOAF), GAP/NG/BTTN/aluminum hydride (AlH(3)), polyethylene glycol (PEG)/NG/BTTN/DNOAF and PEG/NG/BTTN/AlH(3). Results showed that binding energies of the four composite systems added DNOAF and AlH(3) were all relatively big, 45.35, 56.02, 48.75 and 65.96 kJ/kg, respectively, which indicated that these energetic systems were stable and compatible. Interactions among the components were mainly non-bond energies. The electrostatic forces were dominant in the systems containing AlH(3), but the van der Waals forces were dominant in those not containing AlH(3). Static mechanics analysis showed that Young Modulus, Bulk Modulus (K), Shear modulus (G), KIG and Cauchy pressure (C(12)-C(44)) of PEG/NG/BTTN/AlH(3) were bigger than those of other three systems, which foreshowed its rigidity, plasticity and ductility were the best. This was probably related to the especial coordinate bond interaction between oxygens of ether bond in PEG molecule and electron-deficient bridged bonds in AlH(3).